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AURORAFEINCHEMIE-ZINC03850021

 MMsINC code: MMs00457230
Type: Neutral
Formula: C22H34O2
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=CC1)C)CC3)C
InChI:   InChI=1/C22H34O2/c1-14-9-11-21(3)16(13-14)5-6-17-18-7-8-20(24-15(2)23)22(18,4)12-10-19(17)21/h9,16-20H,5-8,10-13H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -6.40813  SlogP: 5.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116246  Sterimol/B1: 3.16442  Sterimol/B2: 3.61374  Sterimol/B3: 4.27193
  Sterimol/B4: 5.54084  Sterimol/L: 16.9071 
 
 Surface and Volume Properties
  Accessible surface: 557.295  Positive charged surface: 391.558  Negative charged surface: 165.738  Volume: 351.5
  Hydrophobic surface: 482.163  Hydrophilic surface: 75.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.